8BDJ

VCB in complex with compound 30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 41 2 2
Unit cell lengths	93.334, 93.334, 365.296
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.330 - 2.020
R-factor	0.1964
Rwork	0.194
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1
RMSD bond length	0.013
RMSD bond angle	1.821
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.330	2.168
High resolution limit [Å]	2.016	2.016
Rmerge	0.135	2.690
Rmeas	0.138	2.799
Rpim	0.027	0.772
Number of reflections	88515	4426
<I/σ(I)>	14.8
Completeness [%]	100.0
Redundancy	26.6	24.4
CC(1/2)	0.998	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10-20% PEG 8000, 0.2 M magnesium acetate and 0.1 M sodium cacodylate pH 6.5, 1 mM Compound soak